From 072c09830291229d2a5cd090f88df5ac4b9e5968 Mon Sep 17 00:00:00 2001 From: Forrest York Date: Sat, 20 Dec 2025 22:32:19 -0700 Subject: [PATCH 1/5] Add December 8th Summary * Last summary before updating all of the datasets --- summaries/dec_08_2025/README.md | 9 ++ summaries/dec_08_2025/jacs/cdk2/README.md | 38 +++++ .../dec_08_2025/jacs/cdk2/ddg_results.csv | 30 ++++ summaries/dec_08_2025/jacs/cdk2/dg_plot.png | Bin 0 -> 62237 bytes .../dec_08_2025/jacs/cdk2/dg_results.csv | 17 +++ summaries/dec_08_2025/jacs/mcl1/README.md | 38 +++++ .../dec_08_2025/jacs/mcl1/ddg_results.csv | 130 ++++++++++++++++++ summaries/dec_08_2025/jacs/mcl1/dg_plot.png | Bin 0 -> 68767 bytes .../dec_08_2025/jacs/mcl1/dg_results.csv | 70 ++++++++++ summaries/dec_08_2025/jacs/p38/README.md | 38 +++++ .../dec_08_2025/jacs/p38/ddg_results.csv | 65 +++++++++ summaries/dec_08_2025/jacs/p38/dg_plot.png | Bin 0 -> 63165 bytes summaries/dec_08_2025/jacs/p38/dg_results.csv | 35 +++++ 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summaries/dec_08_2025/rbfe-datasets/malt1/dg_results.csv diff --git a/summaries/dec_08_2025/README.md b/summaries/dec_08_2025/README.md new file mode 100644 index 0000000..4eb0364 --- /dev/null +++ b/summaries/dec_08_2025/README.md @@ -0,0 +1,9 @@ +# Summary Dec 08 2025 +- Number of Datasets: 19 +- Total Wallclock Time: 29.67 Hours +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) + +## Notes: +- Total naonseconds simulated value fixed for datasets +- Hif2a Ligand 35 still has an incorrect experimental [label](https://chemrxiv.org/engage/chemrxiv/article-details/65281c688bab5d205536cc7b). +- Solvent leg 43 -> 37 in the CDK8 set was unstable diff --git a/summaries/dec_08_2025/jacs/cdk2/README.md b/summaries/dec_08_2025/jacs/cdk2/README.md new file mode 100644 index 0000000..00ef83e --- /dev/null +++ b/summaries/dec_08_2025/jacs/cdk2/README.md @@ -0,0 +1,38 @@ +# Cdk2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.73 +- RMSE: 0.94 +- R²: 0.57 +- Kendall 𝜏: 0.63 +- Spearman ρ: 0.82 + +## System Details +- Ligands: 16 +- Host Atoms: 4825 +- Map Details: + - Edges: 29 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 11 + - Mean Dummy Atoms: 4.5 + - Median Dummy Atoms: 4.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 7.43 Hours +- Total Nanoseconds Simulated: 3370.40 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/jacs/cdk2/ddg_results.csv 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+23477,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCOCC3)c2)c1Br,-8.958545545583672,0.05026249655904816,-8.85 +23480,COC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1,-9.634549943960172,0.06355824503736845,-8.72 +23482,CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1,-10.540001877970619,0.07006204875537111,-10.01 +23479,CC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1,-8.435523458612918,0.07316067633052031,-9.14 +23484,O=C([O-])COc1cc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1C(=O)[O-],-14.513520375573945,0.08405549011324251,-7.75 diff --git a/summaries/dec_08_2025/jacs/tyk2/README.md b/summaries/dec_08_2025/jacs/tyk2/README.md new file mode 100644 index 0000000..0e934e3 --- /dev/null +++ b/summaries/dec_08_2025/jacs/tyk2/README.md @@ -0,0 +1,38 @@ +# Tyk2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.61 +- RMSE: 0.78 +- R²: 0.62 +- Kendall 𝜏: 0.57 +- Spearman ρ: 0.74 + +## System Details +- Ligands: 16 +- Host Atoms: 4670 +- Map Details: + - Edges: 26 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 12 + - Mean Dummy Atoms: 5.1 + - Median Dummy Atoms: 5.5 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 5.72 Hours +- Total Nanoseconds Simulated: 2648.00 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/jacs/tyk2/ddg_results.csv b/summaries/dec_08_2025/jacs/tyk2/ddg_results.csv new file mode 100644 index 0000000..e4c0c85 --- /dev/null +++ b/summaries/dec_08_2025/jacs/tyk2/ddg_results.csv @@ -0,0 +1,27 @@ 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+41,Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCCCC5)cc34)cc2)cn1,-13.231429204353272,0.06729163421339196,-11.286296985191486 +43,Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21,-11.690519578330923,0.09251517653867039,-11.941250918631892 +44,Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC(O)C5)cc34)ccc21,-12.769458020596167,0.08996258761256011,-11.52802099480568 diff --git a/summaries/dec_08_2025/merck/cmet_neutral/README.md b/summaries/dec_08_2025/merck/cmet_neutral/README.md new file mode 100644 index 0000000..e649384 --- /dev/null +++ b/summaries/dec_08_2025/merck/cmet_neutral/README.md @@ -0,0 +1,38 @@ +# Cmet Neutral Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.23 +- RMSE: 1.42 +- R²: 0.72 +- Kendall 𝜏: 0.56 +- Spearman ρ: 0.70 + +## System Details +- Ligands: 12 +- Host Atoms: 4580 +- Map Details: + - Edges: 19 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 26 + - Mean Dummy Atoms: 7.9 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 5.62 Hours +- Total Nanoseconds Simulated: 2379.80 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/merck/cmet_neutral/ddg_results.csv b/summaries/dec_08_2025/merck/cmet_neutral/ddg_results.csv new file mode 100644 index 0000000..9c7cdc8 --- /dev/null +++ b/summaries/dec_08_2025/merck/cmet_neutral/ddg_results.csv @@ -0,0 +1,20 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err 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Nanoseconds Simulated: 1833.60 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/merck/eg5_neutral/ddg_results.csv b/summaries/dec_08_2025/merck/eg5_neutral/ddg_results.csv new file mode 100644 index 0000000..f35265f --- /dev/null +++ b/summaries/dec_08_2025/merck/eg5_neutral/ddg_results.csv @@ -0,0 +1,16 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +CHEMBL1078691,CHEMBL1089056,8.978789324336931,0.042223051910351625,7.958415459521562,0.040945632331775186,1.0203738648153702,0.05881607705103394,0.7518419923407236 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b/summaries/dec_08_2025/merck/eg5_positive/README.md @@ -0,0 +1,38 @@ +# Eg5 Positive Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 3.31 +- RMSE: 3.93 +- R²: 0.07 +- Kendall 𝜏: 0.12 +- Spearman ρ: 0.21 + +## System Details +- Ligands: 19 +- Host Atoms: 5906 +- Map Details: + - Edges: 33 + - Min Dummy Atoms: 3 + - Max Dummy Atoms: 25 + - Mean Dummy Atoms: 12.3 + - Median Dummy Atoms: 12.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 12.35 Hours +- Total Nanoseconds Simulated: 5311.00 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - 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b/summaries/dec_08_2025/merck/eg5_positive/dg_results.csv new file mode 100644 index 0000000..c068acd --- /dev/null +++ b/summaries/dec_08_2025/merck/eg5_positive/dg_results.csv @@ -0,0 +1,20 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +CHEMBL1077227,C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1cccs1,-8.379057914083436,0.06523791951704336,-11.394990672677858 +CHEMBL1086410,C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1,-8.22642448816731,0.06220539492130232,-11.52802099480568 +CHEMBL1077204,C[NH+](C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1,-19.58625060717704,0.08153408467620164,-11.11479107097947 +CHEMBL1084676,C[NH+](C)CCOC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1,-16.780542261550604,0.08534949534982052,-10.781167858036888 +CHEMBL1082248,C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1,-9.075001844826227,0.06719267777204792,-11.699526909017699 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+CHEMBL1096003,C[NH+](C)CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1,-14.333260506538123,0.06699911237140678,-11.941250918631892 +CHEMBL1084143,CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCC[NH+](C)C)CC[C@H]1[C@H](c1ccccc1)N2,-16.795573023603506,0.0803649074018443,-11.941250918631892 +CHEMBL1084431,Cc1ccc(C(=O)N(CC[NH3+])C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1,-9.547109420980561,0.08182496754940018,-9.865858249826928 +CHEMBL1084677,C[NH2+]CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1,-16.316590366603883,0.0629639381911902,-11.52802099480568 +CHEMBL1084678,CN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCC[NH3+],-16.120770355285597,0.07807456619267485,-11.1943977818631 +CHEMBL1086409,C[NH2+]C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1,-9.413483384616317,0.05171223834787821,-9.933787802066142 +CHEMBL1093087,[NH3+]CCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1,-8.356213135294661,0.08298219482415671,-10.599110079658544 diff --git a/summaries/dec_08_2025/merck/hif2a/README.md b/summaries/dec_08_2025/merck/hif2a/README.md new file mode 100644 index 0000000..7057dc5 --- /dev/null +++ b/summaries/dec_08_2025/merck/hif2a/README.md @@ -0,0 +1,38 @@ +# Hif2A Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.72 +- RMSE: 2.17 +- R²: 0.03 +- Kendall 𝜏: 0.10 +- Spearman ρ: 0.13 + +## System Details +- Ligands: 42 +- Host Atoms: 1770 +- Map Details: + - Edges: 75 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 2.0 + - Median Dummy Atoms: 1.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 14.35 Hours +- Total Nanoseconds Simulated: 7982.80 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/merck/hif2a/ddg_results.csv b/summaries/dec_08_2025/merck/hif2a/ddg_results.csv new file mode 100644 index 0000000..4f83bd4 --- /dev/null +++ b/summaries/dec_08_2025/merck/hif2a/ddg_results.csv @@ -0,0 +1,76 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +155,231,-19.664685200259424,0.05097673071941284,-21.942874463036958,0.05197439206220043,2.2781892627775324,0.07280085511225023,0.48344801922838815 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-0,0 +1,38 @@ +# Pfkfb3 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.95 +- RMSE: 1.20 +- R²: 0.31 +- Kendall 𝜏: 0.42 +- Spearman ρ: 0.57 + +## System Details +- Ligands: 40 +- Host Atoms: 7834 +- Map Details: + - Edges: 69 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 16 + - Mean Dummy Atoms: 3.7 + - Median Dummy Atoms: 3.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 18.67 Hours +- Total Nanoseconds Simulated: 7276.40 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git 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+49,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc(N)cc2)c2nccnc2c1,-6.848925001489542,0.07642828449318056,-7.983570733571719 +62,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3nonc3c2)c2nccnc2c1,-9.939677986312885,0.06366165779014302,-7.739510346982183 +63,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3nsnc3c2)c2nccnc2c1,-9.11006836959391,0.06091589629623667,-8.614812615729898 +48,COc1ccc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)cc1,-7.404012300162605,0.06722622792651908,-8.056085438002924 +47,CCc1ccc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)cc1,-6.678196066325454,0.07325118758253032,-8.385209272895247 +52,CCn1ccc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21,-9.500622971224953,0.06467722867303764,-10.459837137539063 +64,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3ncsc3c2)c2nccnc2c1,-8.532262552814965,0.06313133229817355,-9.480798830844416 +54,CC(C)n1ccc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21,-8.375986079537334,0.07185049007005231,-8.230388525015318 +55,Cn1ccc2c(F)cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21,-11.06374672418159,0.0519668211381889,-10.701561147153257 +56,Cc1cc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)cc2c1ccn2C,-10.82305523752658,0.06186808880535503,-10.631343051751081 +58,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3c(c2)CCO3)c2nccnc2c1,-9.810092095131068,0.07212249016636103,-9.189878694795562 +59,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3c(c2)OCCO3)c2nccnc2c1,-9.280137975799956,0.07126537170420466,-8.16557277738621 +65,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3scnc3c2)c2nccnc2c1,-9.579494468568274,0.04547129336650976,-9.546824891562647 +67,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3sc(N)nc3c2)c2nccnc2c1,-10.834607322769287,0.05428800048208335,-10.307258678496837 +68,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3sc(N)cc3c2)c2nccnc2c1,-9.961893710158288,0.04815080480224423,-9.838959036273334 diff --git a/summaries/dec_08_2025/merck/shp2/README.md b/summaries/dec_08_2025/merck/shp2/README.md new file mode 100644 index 0000000..e0ba745 --- /dev/null +++ b/summaries/dec_08_2025/merck/shp2/README.md @@ -0,0 +1,38 @@ +# Shp2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.43 +- RMSE: 1.83 +- R²: 0.28 +- Kendall 𝜏: 0.42 +- Spearman ρ: 0.58 + +## System Details +- Ligands: 26 +- Host Atoms: 8422 +- Map Details: + - Edges: 48 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 25 + - Mean Dummy Atoms: 5.4 + - Median Dummy Atoms: 4.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 17.36 Hours +- Total Nanoseconds Simulated: 5627.60 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/merck/shp2/ddg_results.csv b/summaries/dec_08_2025/merck/shp2/ddg_results.csv new file mode 100644 index 0000000..2aa4191 --- /dev/null +++ b/summaries/dec_08_2025/merck/shp2/ddg_results.csv @@ -0,0 +1,49 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +10,Example 23,-9.590117247846337,0.0592576445527005,-8.877190407073037,0.059719985599749614,-0.7129268407732993,0.08413052429391188,-1.5959089907842374 +11,Example 23,-7.173987192699012,0.06461122741598323,-5.570194209277854,0.06504335158246344,-1.6037929834211582,0.09168014121542273,-2.401074976228418 +4,Example 27,66.16922376565653,0.06707555558626412,66.05957429019732,0.06711656803922444,0.10964947545920743,0.09488816502899533,-2.7132072151203728 +3,6,-15.48767503410433,0.07582014889869992,-15.244702855300822,0.0740891932689205,-0.24297217880350705,0.10600897857380044,-2.583036201887811 +4,6,-14.642845339463555,0.08043078115279177,-14.363730233871745,0.07883284052201811,-0.2791151055918111,0.11262205512961583,-2.2216793949029503 +4,Example 14,45.66678951111179,0.09174040873872814,51.27075342674601,0.08943064937045628,-5.603963915634221,0.12811769449365845,-3.980730198782025 +7,6,-25.759133921112145,0.06833020652730472,-24.988392646746895,0.0654748050842598,-0.7707412743652483,0.09463597215058304,-0.9594901697802434 +Example 14,3,-44.67577492674166,0.08905910102583688,-50.385231584650796,0.08556444729460631,5.709456657909136,0.12350221907464529,4.342087005766886 +Example 14,Example 27,22.194153953322132,0.08179958773164077,14.736727368510289,0.07942828756709273,7.457426584811842,0.1140176539791412,1.2675229836616524 +Example 1,7,20.073603026585573,0.07302631885838233,18.781664996888207,0.07238535456357544,1.291938029697366,0.10282257923870933,1.9235839513310684 +Example 1,Example 3,-11.938976535589537,0.06987150107826695,-10.34106055678972,0.06801380214704615,-1.597915978799818,0.09750848140253134,0.7771021976732414 +Example 1,Example 5,3.271016280909115,0.04996444835246129,2.1551495526669724,0.04748472306568153,1.1158667282421424,0.06892927552056702,1.4339357903539591 +Example 1,Example 4,-11.92776354233886,0.06922117166966867,-10.751743123442116,0.06537686025322512,-1.1760204188967442,0.09521399300466013,0.7919761025218072 +Example 22,10,9.85435617684526,0.06611046790326752,10.053741677167327,0.06305508966143142,-0.1993855003220679,0.09135939086158641,2.0975000377510162 +Example 22,Example 1,-66.89107930960293,0.05033217389574902,-68.77799366162238,0.05024527008981794,1.8869143520194418,0.07111901922461158,0.2522139828111576 +Example 22,11,7.819938942991651,0.06946894495885707,6.83451233218717,0.0720498577646265,0.9854266108044808,0.10008554499826447,2.9026660231951964 +Example 22,Example 24,1.116870874561033,0.041586771632592244,0.38098318787228275,0.04401657484899338,0.7358876866887502,0.060555085965246676,0.16262102901980635 +Example 22,Example 25,1.835129017454525,0.04953418446377944,0.4105955471694231,0.048413550038209976,1.424533470285102,0.06926404014922888,0.37121625155419696 +Example 22,Example 26,0.09180054796664376,0.05441249887539159,0.3187604606268424,0.051206690046542915,-0.2269599126601986,0.07471843908559123,0.2815209870088881 +Example 24,Example 25,-0.10709112273297493,0.05423016504936695,0.22412665143631827,0.0556989527443555,-0.3312177741692932,0.07773856274783789,0.2085952225343906 +Example 26,Example 24,2.5196520749700815,0.05523752621793533,2.1790160924513837,0.054208588922840695,0.3406359825186976,0.07739351016514641,-0.11889995798908173 +Example 22,Example 28,-0.21175949694475857,0.08159248359513488,0.6842624831132774,0.08158989782945512,-0.8960219800580359,0.11538736848998368,0.7863357641631342 +Example 22,Example 9,-13.515338696218734,0.0760002721573115,-8.486229898843286,0.07610872272572129,-5.02910879737545,0.1075573290990723,0.4475017016926592 +Example 22,Example 29,1.731108568405594,0.0809575333511539,1.8559285267336247,0.0793631583591183,-0.12481995832803074,0.11336945404754176,1.6260883163945343 +Example 26,Example 25,1.8666556181280851,0.06209155021245766,0.682674015222369,0.06155519552569948,1.183981602905716,0.08743227495606667,0.08969526454530886 +Example 2,Example 30,33.65166555423238,0.044485829007808654,36.81019845914158,0.043502441633516145,-3.1585329049092032,0.062220988505402815,-0.886345539506191 +Example 2,Example 6,-9.908330367902021,0.0477262045346528,-8.279671260689472,0.044808963083046174,-1.628659107212549,0.06546475213319997,-0.7979687379277243 +Example 28,Example 23,0.1849482794046634,0.08185629756891186,0.2160528949252693,0.07968278109316068,-0.031104615520605894,0.1142357170697099,-0.28474471719635547 +Example 29,Example 23,-1.0852361948576583,0.08125586455344692,-0.8540640583186532,0.07978090961757445,-0.2311721365390052,0.11387497119093246,-1.1244972694277557 +Example 2,Example 4,-14.576595488251485,0.07089276890601741,-12.845291470816669,0.06979171704450464,-1.7313040174348147,0.09948200063922212,0.07559798666580186 +Example 4,Example 3,0.07811176737110048,0.03554806042930046,0.2909778649079379,0.03428173258341767,-0.2128660975368374,0.04938523857597691,-0.014873904848565751 +Example 30,Example 5,-33.454036806626014,0.05643513073571964,-36.841718323508374,0.05209393274159172,3.3876815168823637,0.07680300651434975,1.6039032140041447 +Example 30,Example 3,-49.70681699211434,0.07242207716507681,-49.27866632392458,0.06913572138952968,-0.42815066818975567,0.10012344996530538,0.9470696213234271 +Example 6,6,-0.42553433693336146,0.06069338145099894,0.3076358440808567,0.056397049083340395,-0.7331701810142182,0.08285115386803715,1.0456844036225441 +Example 6,Example 5,9.938042316749785,0.0595960819669513,7.628018614764568,0.056390057602120625,2.310023701985217,0.08204591142879734,1.515526412425678 +Example 6,7,24.458592198435987,0.0769105199901519,25.242338673448987,0.07285239948148844,-0.7837464750129977,0.10593724649699901,2.0051745734027873 +Example 9,Example 8,4.80657916988709,0.05076636866033812,4.503069738823045,0.05143806747041423,0.30350943106404504,0.07227101059241006,-0.9239359369425386 +Example 8,Example 23,9.129658127320402,0.07042406809817539,5.476102625485344,0.06799922230240812,3.6535555018350574,0.09789506423323274,0.9780252822166582 +SHP099-1/Example 7,10,14.902026903888363,0.04333621118069348,13.877208934606887,0.04551806200704333,1.0248179692814765,0.0628483982960163,2.614505349709493 +Example 9,6,-57.319089396342385,0.06344597536916935,-64.99370860791082,0.06499520325450449,7.6746192115684355,0.09082823479865494,0.7688060626693235 +SHP099-1/Example 7,11,13.29271340443437,0.05529220227582494,10.66274351392639,0.05625406955955956,2.6299698905079802,0.0788780576239204,3.419671335153674 +SHP099-1/Example 7,Example 30,-25.8593571974572,0.04070598241505221,-25.368609378302327,0.04100988227181026,-0.4907478191548711,0.057782241634625746,0.599251871119449 +SHP099-1/Example 7,Example 28,4.753433936489175,0.07479937654364095,4.5345032988232585,0.07295941117728692,0.2189306376659173,0.10448934113417409,1.3033410761216113 +SHP836-2,Example 27,65.28067430698795,0.04315878186680905,66.4059664256764,0.045492733016707254,-1.1252921186884501,0.06270780820245764,-1.8165292720657737 +SHP099-1/Example 7,Example 29,6.385177587196305,0.07324846157621276,5.882935396547823,0.07225354677287292,0.5022421906484819,0.10288786198838837,2.1430936283530118 +SHP099-1/Example 7,Example 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(kcal/mol) +3a,CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-11.41195651590234,0.045310173288298915,-11.064783886058404 +3b,CC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-11.045263602214042,0.046102102999004704,-11.590833221531327 +1b,COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-9.445444760996281,0.04314662698960108,-9.99888857195475 +1a,O=c1[nH]c(-c2ccccc2)nc2ccccc12,-7.179885115142849,0.05476584504492018,-8.603669024704221 +5a,CC(C)(O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-10.63349474941307,0.02808138813872255,-10.825348419607172 +5b,CC(C)(O)c1ccc(-c2nc3cccc(F)c3c(=O)[nH]2)cc1,-11.319569783811405,0.024797048672794173,-10.539443848422694 +5d,CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-10.450753427173252,0.040964726043371015,-10.952673772248907 +5c,CC(C)(O)c1ccc(-c2nc3cccc(Cl)c3c(=O)[nH]2)cc1,-10.57418176831573,0.047151465958973016,-10.022270579071401 +5j,CC(C)(O)c1ccc(-c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1,-11.133200584294949,0.0388697803390109,-11.153266663063665 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+5i,Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12,-11.692537717198615,0.04516006556769776,-12.153887951643345 +5l,CC(C)(O)c1ccc(-c2nc3c(F)ccc(F)c3c(=O)[nH]2)cc1,-12.040628452249626,0.037922198649071946,-10.155300901199226 +5o,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12,-11.721480562146196,0.05225292677858248,-12.112756832843909 diff --git a/summaries/dec_08_2025/merck/tnks2_positive/README.md b/summaries/dec_08_2025/merck/tnks2_positive/README.md new file mode 100644 index 0000000..3d729fc --- /dev/null +++ b/summaries/dec_08_2025/merck/tnks2_positive/README.md @@ -0,0 +1,38 @@ +# Tnks2 Positive Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.09 +- RMSE: 1.23 +- R²: 0.03 +- Kendall 𝜏: 0.33 +- Spearman ρ: 0.37 + +## System Details +- Ligands: 6 +- Host Atoms: 4074 +- Map Details: + - Edges: 9 + - Min Dummy Atoms: 3 + - Max Dummy Atoms: 18 + - Mean Dummy Atoms: 8.1 + - Median Dummy Atoms: 4.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 2.70 Hours +- Total Nanoseconds Simulated: 1169.80 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/merck/tnks2_positive/ddg_results.csv b/summaries/dec_08_2025/merck/tnks2_positive/ddg_results.csv new file mode 100644 index 0000000..15bb3f0 --- /dev/null +++ b/summaries/dec_08_2025/merck/tnks2_positive/ddg_results.csv @@ -0,0 +1,10 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err 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+8d,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CC[NH2+]CC4)cc3)nc12,-12.238215342659863,0.04567470691144437,-12.567117875469554 +8f,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)nc12,-12.165331299065246,0.03356882377933813,-11.88443034798687 +8c,O=c1[nH]c(-c2ccc(C3CC[NH2+]CC3)cc2)nc2c(F)cc(F)cc12,-11.668612750729675,0.048973633967836785,-10.185880155832331 diff --git a/summaries/dec_08_2025/rbfe-datasets/malt1/README.md b/summaries/dec_08_2025/rbfe-datasets/malt1/README.md new file mode 100644 index 0000000..e31d5cf --- /dev/null +++ b/summaries/dec_08_2025/rbfe-datasets/malt1/README.md @@ -0,0 +1,38 @@ +# Malt1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.22 +- RMSE: 1.99 +- R²: 0.37 +- Kendall 𝜏: 0.53 +- Spearman ρ: 0.65 + +## System Details +- Ligands: 16 +- Host Atoms: 6224 +- Map Details: + - Edges: 26 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 13 + - Mean Dummy Atoms: 6.8 + - Median Dummy Atoms: 7.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 7.10 Hours +- Total Nanoseconds Simulated: 2848.20 +- TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/dec_08_2025/rbfe-datasets/malt1/ddg_results.csv b/summaries/dec_08_2025/rbfe-datasets/malt1/ddg_results.csv new file mode 100644 index 0000000..5321d99 --- /dev/null +++ b/summaries/dec_08_2025/rbfe-datasets/malt1/ddg_results.csv @@ -0,0 +1,27 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err 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zyty6N*P=h9N*Z4MDvVTA2Do~vX1B-n=6s0&+(GgsO~Nse7`4N>OLF0g_2%RffK3SG z7csW&9aninrd2R0qHh)yd~w;=7cjo_#LG}A5OJah-+eiTI1dCPZLQythVRXVXD3aP zn(1leMXzq0%E$hfsy8t+<7W7xa8Z}rhlv%-Xxi=`911hz#>V(Pdr*bJY#~#9)TPQ$ z1U>nwqoeNKsGoF;7?qPCs8nk}Q*UZJ4C&(Nh}Okp@0LaXT@x_RlZ{K!J)e}Uu^IIH ztskY}{0_qhj53<;)^PyW(aOm66U{NB0-VcBZbwrLQDurh915s}{t@$r>@ z{eXrO8@l$CwnfR=AD8$+1`mo>uKn4wIYp zTT^5n42mEz Date: Sat, 20 Dec 2025 22:42:09 -0700 Subject: [PATCH 2/5] Fix runtimes --- summaries/dec_08_2025/README.md | 2 +- summaries/dec_08_2025/merck/cdk8/README.md | 2 +- summaries/dec_08_2025/merck/cmet_positive/README.md | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/summaries/dec_08_2025/README.md b/summaries/dec_08_2025/README.md index 4eb0364..5676917 100644 --- a/summaries/dec_08_2025/README.md +++ b/summaries/dec_08_2025/README.md @@ -1,6 +1,6 @@ # Summary Dec 08 2025 - Number of Datasets: 19 -- Total Wallclock Time: 29.67 Hours +- Total Wallclock Time: 227.69 Hours - TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) ## Notes: diff --git a/summaries/dec_08_2025/merck/cdk8/README.md b/summaries/dec_08_2025/merck/cdk8/README.md index 29af890..6938a8a 100644 --- a/summaries/dec_08_2025/merck/cdk8/README.md +++ b/summaries/dec_08_2025/merck/cdk8/README.md @@ -23,7 +23,7 @@ - TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) - GPU: RTX 4090 - MPS Processes: 12 -- Total Wallclock Time: -177.90 Hours +- Total Wallclock Time: 20.15 Hours - Total Nanoseconds Simulated: 8039.00 - TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py - Ligand Charges: Amber AM1BCC ELF10 diff --git a/summaries/dec_08_2025/merck/cmet_positive/README.md b/summaries/dec_08_2025/merck/cmet_positive/README.md index 34c16e8..a192d74 100644 --- a/summaries/dec_08_2025/merck/cmet_positive/README.md +++ b/summaries/dec_08_2025/merck/cmet_positive/README.md @@ -23,7 +23,7 @@ - TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) - GPU: RTX 4090 - MPS Processes: 12 -- Total Wallclock Time: 8.73 Hours +- Total Wallclock Time: 8.72 Hours - Total Nanoseconds Simulated: 3718.40 - TMD Forcefield: smirnoff_2_2_1_amber_am1bcc.py - Ligand Charges: Amber AM1BCC ELF10 From 301cd4ca859ee9e84b3540507a149e04db302d7d Mon Sep 17 00:00:00 2001 From: Forrest York Date: Sat, 20 Dec 2025 22:43:37 -0700 Subject: [PATCH 3/5] Fix Malt1 directory --- .../dec_08_2025/{rbfe-datasets => }/malt1/README.md | 0 .../{rbfe-datasets => }/malt1/ddg_results.csv | 0 .../{rbfe-datasets => }/malt1/dg_plot.png | Bin .../{rbfe-datasets => }/malt1/dg_results.csv | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename summaries/dec_08_2025/{rbfe-datasets => }/malt1/README.md (100%) rename summaries/dec_08_2025/{rbfe-datasets => }/malt1/ddg_results.csv (100%) rename summaries/dec_08_2025/{rbfe-datasets => }/malt1/dg_plot.png (100%) rename summaries/dec_08_2025/{rbfe-datasets => }/malt1/dg_results.csv (100%) diff --git a/summaries/dec_08_2025/rbfe-datasets/malt1/README.md b/summaries/dec_08_2025/malt1/README.md similarity index 100% rename from summaries/dec_08_2025/rbfe-datasets/malt1/README.md rename to summaries/dec_08_2025/malt1/README.md diff --git a/summaries/dec_08_2025/rbfe-datasets/malt1/ddg_results.csv b/summaries/dec_08_2025/malt1/ddg_results.csv similarity index 100% rename from summaries/dec_08_2025/rbfe-datasets/malt1/ddg_results.csv rename to summaries/dec_08_2025/malt1/ddg_results.csv diff --git a/summaries/dec_08_2025/rbfe-datasets/malt1/dg_plot.png b/summaries/dec_08_2025/malt1/dg_plot.png similarity index 100% rename from summaries/dec_08_2025/rbfe-datasets/malt1/dg_plot.png rename to summaries/dec_08_2025/malt1/dg_plot.png diff --git a/summaries/dec_08_2025/rbfe-datasets/malt1/dg_results.csv b/summaries/dec_08_2025/malt1/dg_results.csv similarity index 100% rename from summaries/dec_08_2025/rbfe-datasets/malt1/dg_results.csv rename to summaries/dec_08_2025/malt1/dg_results.csv From d480915e92d7f4a3a07298e328af01ec427aa1ca Mon Sep 17 00:00:00 2001 From: Forrest York Date: Sat, 20 Dec 2025 23:00:09 -0700 Subject: [PATCH 4/5] Add mention of MALT1 set now being pruned * Concerning that compounds below the assay limit are predicted potent. Is this TMD or a more general trend? --- summaries/dec_08_2025/README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/summaries/dec_08_2025/README.md b/summaries/dec_08_2025/README.md index 5676917..c50fcaf 100644 --- a/summaries/dec_08_2025/README.md +++ b/summaries/dec_08_2025/README.md @@ -7,3 +7,4 @@ - Total naonseconds simulated value fixed for datasets - Hif2a Ligand 35 still has an incorrect experimental [label](https://chemrxiv.org/engage/chemrxiv/article-details/65281c688bab5d205536cc7b). - Solvent leg 43 -> 37 in the CDK8 set was unstable +- Added the MALT1 Dataset from https://pubs.acs.org/doi/10.1021/acs.jctc.3c00282, does not yet exclude the six compounds that were outside of the assay limit as described in section 5.3 From f680aaf883dee33887a7696190a1a762af9a67e7 Mon Sep 17 00:00:00 2001 From: Forrest York Date: Sun, 21 Dec 2025 09:05:16 -0700 Subject: [PATCH 5/5] Add a few more values to top level README --- summaries/dec_08_2025/README.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/summaries/dec_08_2025/README.md b/summaries/dec_08_2025/README.md index c50fcaf..67e422c 100644 --- a/summaries/dec_08_2025/README.md +++ b/summaries/dec_08_2025/README.md @@ -1,6 +1,9 @@ # Summary Dec 08 2025 - Number of Datasets: 19 +- Number of Ligands: 476 +- Number of Edges: 843 - Total Wallclock Time: 227.69 Hours +- Average Time Per Edge: 0.27 Hours - TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) ## Notes: